1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene

C16H19ClF4O — CID 15538324

IUPAC1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
SMILESCCCOC1CCC(c2cc(F)c(C(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClF4O/c1-2-7-22-12-5-3-10(4-6-12)11-8-13(17)15(14(18)9-11)16(19,20)21/h8-10,12H,2-7H2,1H3
InChIKeyBWRQWKAHKPNFHP-UHFFFAOYSA-N
MW338.77 g/mol
LogP5.95
Rot. Bonds4

About 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene

1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene (PubChem CID 15538324) has the molecular formula C16H19ClF4O and a molecular weight of 338.77 g/mol. Its IUPAC name is 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
PubChem CID15538324
Molecular FormulaC16H19ClF4O
Molecular Weight338.77 g/mol
Exact Mass338.11
IUPAC Name1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
SMILESCCCOC1CCC(c2cc(F)c(C(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClF4O/c1-2-7-22-12-5-3-10(4-6-12)11-8-13(17)15(14(18)9-11)16(19,20)21/h8-10,12H,2-7H2,1H3
InChIKeyBWRQWKAHKPNFHP-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.77
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)benzene
CID 18332041
2-[3-Chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-propyloxane
CID 18332046
1-Chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene
CID 18332055
1-Chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene
CID 18344081
[4-[3-Chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
CID 18960232
[4-[3-Chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate
CID 18960276
1-Chloro-4-[4-(4-ethoxybutyl)cyclohexyl]-2-fluorobenzene
CID 20084102
2-[Chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 20654081
2-[Chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene
CID 20654103
2-[Chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene
CID 20654105
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene
CID 20654107
2-[Chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene
CID 20654113

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene (CID 15538324) is 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene is CCCOC1CCC(c2cc(F)c(C(F)(F)F)c(Cl)c2)CC1.
What is the InChIKey of 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene?
The InChIKey is BWRQWKAHKPNFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF4O/c1-2-7-22-12-5-3-10(4-6-12)11-8-13(17)15(14(18)9-11)16(19,20)21/h8-10,12H,2-7H2,1H3.
What are the key properties of 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene?
1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene has a molecular weight of 338.77 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 15538324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).